Theoretical and computational chemistry: electronic structure and properties of discrete and extended systems, materials and structure prediction, molecular self-assembly on surfaces, catalysis
777 Natural Sciences Complex
Buffalo NY, 14260
Phone: (716) 645-4332
Fax: (716) 645-6963
Computational studies of the electronic structure and properties of solids and molecules; a priori crystal structure prediction; materials under extreme conditions; bonding at the metal organic interface; homogeneous and heterogeneous catalysis; solvated electrons; density functional theory.
The research in my group focuses on studying the electronic and geometrical structures, properties, and reactivity of molecules, nanosystems, interfaces and solids – whether they be inorganic or organic – using the computational approaches of quantum chemistry, and solid state physics (band structure methods).